기본 정보
- CAS
316357-73-0- 표준 SMILES
CCOC(=O)C1=C(CSc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)OC(N)=C(C#N)C1c1cccnc1- InChIKey
HDJINNOFAXWYEN-UHFFFAOYSA-N- 분자식
- C31H22ClN5O3S2
- 평균 분자량
- 612.1 g/mol
- 단동위원소 질량
- 611.0852596
이름 및 식별자
- 우선 이름
- ethyl 6-amino-2-({[4-(4-chlorophenyl)-3-cyano-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}methyl)-5-cyano-4-(pyridin-3-yl)-4H-pyran-3-carboxylate
- IUPAC
- ethyl 6-amino-2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanylmethyl]-5-cyano-4-pyridin-3-yl-4H-pyran-3-carboxylate
- 영어명
- ethyl 6-amino-2-({[4-(4-chlorophenyl)-3-cyano-6-(2-thienyl)-2-pyridinyl]sulfanyl}methyl)-5-cyano-4-(3-pyridinyl)-4H-pyran-3-carboxylate
- 분자식
- C31H22ClN5O3S2
- 분자량
- 612.12
이름 및 동의어
316357-73-0ethyl 6-amino-2-({[4-(4-chlorophenyl)-3-cyano-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}methyl)-5-cyano-4-(pyridin-3-yl)-4H-pyran-3-carboxylateethyl 6-amino-2-({[4-(4-chlorophenyl)-3-cyano-6-(2-thienyl)-2-pyridinyl]sulfanyl}methyl)-5-cyano-4-(3-pyridinyl)-4H-pyran-3-carboxylateethyl 6-amino-2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-ylpyridin-2-yl]sulfanylmethyl]-5-cyano-4-pyridin-3-yl-4H-pyran-3-carboxylateethyl 6-amino-2-(((4-(4-chlorophenyl)-3-cyano-6-(thiophen-2-yl)pyridin-2-yl)thio)methyl)-5-cyano-4-(pyridin-3-yl)-4H-pyran-3-carboxylateethyl 6-amino-2-({[4-(4-chlorophenyl)-3-cyano-6-(2-thienyl)-2-pyridinyl]sulfanyl}methyl)-5-cyano-4-(3-pyridinyl)-4H-pyraAK-777/36976011STK526378ZINC08448646AKOS003597745AKOS016340575SS-0899
이름 더 보기
4H-Pyran-3-carboxylic acid, 6-amino-2-[[[4-(4-chlorophenyl)-3-cyano-6-(2-thienyl)-2-pyridinyl]thio]methyl]-5-cyano-4-(3-pyridinyl)-, ethyl ester
ethyl6-amino-2-({[4-(4-chlorophenyl)-3-cyano-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}methyl)-5-cyano-4-(pyridin-3-yl)-4H-pyran-3-carboxylate
물성
구조 계산 물성
- XLogP
- 5.7
- 극성 표면적
- 188 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 1,150
물리화학적 성질
- 녹는점
- 160 · 160-162 °C
- 끓는 점
- 828.5 · 828.5±65.0 °C(Predicted)
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.53 · 4.53±0.12(Predicted)
화학 및 산업
공급사3 곳
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